4-(6-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-8-yl)butan-1-amine

C17H19N3O2 — CID 54575783

IUPAC4-(6-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-8-yl)butan-1-amine
SMILESCc1nccc2c3cc4c(cc3n(CCCCN)c12)OCO4
InChIInChI=1S/C17H19N3O2/c1-11-17-12(4-6-19-11)13-8-15-16(22-10-21-15)9-14(13)20(17)7-3-2-5-18/h4,6,8-9H,2-3,5,7,10,18H2,1H3
InChIKeyLGWCTYRTABVWOH-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.97
Rot. Bonds4

About 4-(6-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-8-yl)butan-1-amine

4-(6-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-8-yl)butan-1-amine (PubChem CID 54575783) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-(6-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-8-yl)butan-1-amine.

Molecular Properties

Compound Name4-(6-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-8-yl)butan-1-amine
PubChem CID54575783
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name4-(6-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-8-yl)butan-1-amine
SMILESCc1nccc2c3cc4c(cc3n(CCCCN)c12)OCO4
InChIInChI=1S/C17H19N3O2/c1-11-17-12(4-6-19-11)13-8-15-16(22-10-21-15)9-14(13)20(17)7-3-2-5-18/h4,6,8-9H,2-3,5,7,10,18H2,1H3
InChIKeyLGWCTYRTABVWOH-UHFFFAOYSA-N
XLogP2.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(6-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-8-yl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-8-yl)butan-1-amine?
The IUPAC name of 4-(6-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-8-yl)butan-1-amine (CID 54575783) is 4-(6-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-8-yl)butan-1-amine.
What is the SMILES notation for 4-(6-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-8-yl)butan-1-amine?
The canonical SMILES for 4-(6-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-8-yl)butan-1-amine is Cc1nccc2c3cc4c(cc3n(CCCCN)c12)OCO4.
What is the InChIKey of 4-(6-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-8-yl)butan-1-amine?
The InChIKey is LGWCTYRTABVWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-11-17-12(4-6-19-11)13-8-15-16(22-10-21-15)9-14(13)20(17)7-3-2-5-18/h4,6,8-9H,2-3,5,7,10,18H2,1H3.
What are the key properties of 4-(6-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-8-yl)butan-1-amine?
4-(6-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-8-yl)butan-1-amine has a molecular weight of 297.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-8-yl)butan-1-amine is sourced from PubChem (CID 54575783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).